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[ CAS No. 868997-84-6 ] {[proInfo.proName]}

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Chemical Structure| 868997-84-6
Chemical Structure| 868997-84-6
Structure of 868997-84-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 868997-84-6 ]

CAS No. :868997-84-6 MDL No. :MFCD13190647
Formula : C9H14N2O Boiling Point : -
Linear Structure Formula :- InChI Key :VBIWIHJKYQITCD-UHFFFAOYSA-N
M.W :166.22 Pubchem ID :57829943
Synonyms :

Calculated chemistry of [ 868997-84-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.44
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.55
TPSA : 48.14 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : 1.73
Log Po/w (WLOGP) : 1.85
Log Po/w (MLOGP) : 0.93
Log Po/w (SILICOS-IT) : 1.59
Consensus Log Po/w : 1.64

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.07
Solubility : 1.43 mg/ml ; 0.00858 mol/l
Class : Soluble
Log S (Ali) : -2.36
Solubility : 0.73 mg/ml ; 0.00439 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.0
Solubility : 0.166 mg/ml ; 0.001 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.11

Safety of [ 868997-84-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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